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Compound Detail

CHEMBL329966

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N[C@@H](CCN(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)C(=O)N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL329966
Phase Preclinical
Structure Type MOL
InChI Key RWWZKRMYWOFKHN-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
4.73
ALogP
3
HBA
1
HBD
49.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29Cl2N3O
MW 434.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 2 IC50 = 4.2 nM 8.38 Inhibition of human Dipeptidylpeptidase II (DPP II) 15139769

Literature References

PubMed DOI Target Context # Activities
15139769 10.1021/jm031122f Dipeptidyl peptidase 2 1
15139769 10.1021/jm031122f Dipeptidyl peptidase 4 1
15139769 10.1021/jm031122f Dipeptidyl peptidase II and dipeptidyl peptidase IV (DPP2 and DPP4) 1

Data from ChEMBL 36 via Core Engine